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ASINEX-ZINC00416803

 MMsINC code: MMs00131730
Type: Neutral
Formula: C14H12N3S+
SMILES:   s1cccc1CC(C#N)c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C14H11N3S/c15-9-10(8-11-4-3-7-18-11)14-16-12-5-1-2-6-13(12)17-14/h1-7,10H,8H2,(H,16,17)/p+1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=22.9447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.337 g/mol  logS: -3.53501  SlogP: 2.89335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456626  Sterimol/B1: 2.43601  Sterimol/B2: 3.3816  Sterimol/B3: 4.56251
  Sterimol/B4: 4.92895  Sterimol/L: 15.5208 
 
 Surface and Volume Properties
  Accessible surface: 482.169  Positive charged surface: 261.141  Negative charged surface: 221.028  Volume: 243.625
  Hydrophobic surface: 361.367  Hydrophilic surface: 120.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00131731
ASINEX-ZINC00416803